70685383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 10 10 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 12 7 12 26 5 11 23 6 8 13 14 9 11 9 24 25 12 15 16 27 17 28 18 29 20 30 21 31 19 32 19 33 36 22 34 22 35 23 2 1 1 1 2 1 3 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8.0622 7.1962 5.4641 12.3923 4.5981 3.732 6.3301 4.5981 5.4641 8.9282 6.3301 8.0622 2.866 3.732 9.7942 8.9282 2 2.866 2 10.6603 9.7942 10.6603 11.5263 4.0611 5.4641 7.1962 6.8671 2.866 4.269 9.7942 8.3913 1.4631 2.866 11.1972 9.7942 1.4631 -0.75 0.75 -1.25 2.75 -0.75 -1.25 0.25 0.25 0.75 0.75 -0.75 0.25 -0.75 -2.25 0.25 1.75 -1.25 -2.75 -2.25 0.75 2.25 1.75 2.25 0.56 1.37 1.37 -1.06 -0.13 -2.56 -0.37 2.06 -0.94 -3.37 0.44 2.87 -2.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 6 6 7 7 8 10 10 13 14 15 16 17 18 20 21 5 11 8 13 14 9 11 9 15 16 17 18 20 21 19 19 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 441 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B20000000000000000000000000000000000000003C608000000000000001D000001E00100000000C08C19E043CC092C81000B80735775400A2802035122008D8213874D808E0F2C09591942108609400C8C98F1888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-cyano-N-(6-phenyl-3-pyridyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-cyano-N-(6-phenyl-3-pyridinyl)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-cyano-<I>N</I>-(6-phenylpyridin-3-yl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-cyano-N-(6-phenylpyridin-3-yl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-cyano-N-(6-phenylpyridin-3-yl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-cyano-N-(6-phenyl-3-pyridyl)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H13N3O/c20-12-14-6-8-16(9-7-14)19(23)22-17-10-11-18(21-13-17)15-4-2-1-3-5-15/h1-11,13H,(H,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KQXYFWFDZZHHFY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.105862047 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H13N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=NC=C(C=C2)NC(=O)C3=CC=C(C=C3)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=NC=C(C=C2)NC(=O)C3=CC=C(C=C3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.105862047 23 0 0 0 0 0 0 0 1 -1